Weighted residual factors for all reflections included in the refinement

0.081

Goodness-of-fit parameter for observed reflections

1.013

Diffraction radiation wavelength

0.71073 Å

Diffraction radiation type

MoKα

Has coordinates

Yes

Has disorder

No

Has Fobs

Yes

Version history

Revision

Date

Message

Files

130086 (current)

2015-01-23

cod/ (robertas@burundukas)

The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place).

The problem was that the reprocessed files from IUCr, although weremore complete, "resurrected" data errors that were corrected in theprevious recisions. The additional data that have been extractedduring the reprocessing will have to be merged without overwriting theexisting values in COD files, except some explicit and controlledcases (such as publication titles and chemical names).

cif/Reconstructing spacegroup designators from the symmetry operators werepossible. The comands used can be found in the log filereformat-spacegroups-2009.11.14.log committed with the currentrevision. Only lines that contained spacegroup designators werechanged, and all files pass vcif test after the conversion.